Information card for entry 4349917

Structure parameters

• Formula: C66 H42 Cu6 O30 S6
• Calculated formula: C66 H36 Cu6 O30 S6
• Title of publication: Two NbO-type MOFs based on linear and zigzag diisophthalate ligands: exploring the effect of ligand-originated MOF isomerization on gas adsorption properties
• Authors of publication: Wang, Yao; He, Minghui; Gao, Xiaoxia; Zhang, Yingying; Zhong, Haoyan; Long, Piao; Wang, Xia; He, Yabing
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 2811
• a: 32.1419 ± 0.0009 Å
• b: 18.5746 ± 0.0002 Å
• c: 28.3151 ± 0.0006 Å
• α: 90°
• β: 112.511 ± 0.003°
• γ: 90°
• Cell volume: 15616.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No